Secondary metabolite: (+)-Applanatumol O Summary Molecular formula: C16H16O6
SMILES: O=CC1=CCC[C@@](C1)(CC(=O)c1cc(O)ccc1O)C(=O)O InChI: InChI=1S/C16H16O6/c17-9-10-2-1-5-16(7-10,15(21)22)8-14(20)12-6-11(18)3-4-13(12)19/h2-4,6,9,18-19H,1,5,7-8H2,(H,21,22)/t16-/m1/s1 InChIKey: BIAWVSQLGIZZHL-MRXNPFEDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (+)-applanatumol o
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 304.3 Log P RDKit 2.05 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 16 Number of heavy atoms RDKit 22 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.06 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.31 Shape complexity RDKit 0.31 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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